Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22965
- Core Entity Id
- 28714
- Source Entity Count
- 1
- Preferred Name
- Isorottlerin
- Name En
- Pubchem Id
- 5318656
- Smiles Canonical
- CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C3C(=C4C(=C2O)C=CC(O4)(C)C)C(=O)CC(O3)C5=CC=CC=C5)O
- Molecular Formula
- C30H28O8
- Molecular Weight
- 516.5460
- Inchikey
- ZMESDDISZUDKEI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H28O8/c1-14-24(33)18(27(36)22(15(2)31)25(14)34)12-19-26(35)17-10-11-30(3,4)38-29(17)23-20(32)13-21(37-28(19)23)16-8-6-5-7-9-16/h5-11,21,33-36H,12-13H2,1-4H3
- Isomeric Smiles
- CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C3C(=C4C(=C2O)C=CC(O4)(C)C)C(=O)CC(O3)C5=CC=CC=C5)O
- Cas Id
- Ob Score
- Mol Logp
- 5.5015
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isorottlerin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isorottlerin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isorottlerin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isorottlerin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL4450525
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4450525
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL4450525
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031200
Npass
NPC205511
Tcmid
11682
Pub Chem
5318656
Tcmbank
TCMBANKIN026860
Etcm Ingredient
Isorottlerin
Itcmdb Generated
ITX-INGREDIENT-F89DCA7596D0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H28O8/c1-14-24(33)18(27(36)22(15(2)31)25(14)34)12-19-26(35)17-10-11-30(3,4)38-29(17)23-20(32)13-21(37-28(19)23)16-8-6-5-7-9-16/h5-11,21,33-36H,12-13H2,1-4H3
Mol Wt
516.5460000000003
Smiles
CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C3C(=C4C(=C2O)C=CC(O4)(C)C)C(=O)CC(O3)C5=CC=CC=C5)O
Mol Log P
5.501520000000005
In Ch Ikey
ZMESDDISZUDKEI-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.334
Num Hacceptors
8
Isomeric Smiles
CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C3C(=C4C(=C2O)C=CC(O4)(C)C)C(=O)CC(O3)C5=CC=CC=C5)O
Canonical Smiles
CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C3C(=C4C(=C2O)C=CC(O4)(C)C)C(=O)CC(O3)C5=CC=CC=C5)O
Herb Alias Names
CHEMBL4450525
Molecular Weight
516.180
Molecular Formula
C30H28O8
Molecular Formula
C30H28O8
Molecular Formula
C30H28O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.340
Quantitative Estimate Of Drug Likeness（Qed）
0.334